- InChI
- InChI=1S/C8H16O2/c1-5-7(4)10-8(9)6(2)3/h6-7H,5H2,1-4H3
- InChI Key
- HLIYSUDZNWPHKZ-UHFFFAOYSA-N
- Formula
- C8H16O2
- SMILES
- CCC(C)OC(=O)C(C)C
- Molecular Weight1
- 144.21
- Other Names
-
- 1-methylpropyl isobutyrate
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4628 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -559.28 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.80 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 46.32 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.86 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.984 | Crippen Calculated Property | |
| McVol | 131.020 | ml/mol | McGowan Calculated Property |
| Pc | 2589.85 | kPa | Joback Calculated Property |
| Inp | [827.00; 879.00] |
|
|
| Inp | 879.00 | NIST | |
| Inp | 829.00 | NIST | |
| Inp | 827.00 | NIST | |
| I | 1057.00 | NIST | |
| Tboil | 401.85 | K | Relay (1.0) Calculated Property |
| Tc | 584.32 | K | Relay (1.0) Calculated Property |
| Tfus | 188.31 | K | Relay (1.0) Calculated Property |
| Vc | 0.503 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [190.90; 441.24] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 1.76610e+01 | |||
| Coefficient B | 7.20880e-01 | |||
| Coefficient C | -3.23200e-04 | |||
| Coefficient D | 2.59000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 190.90 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 233.39 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 272.02 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 306.87 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 338.02 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 365.57 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 389.58 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 410.14 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 427.33 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 441.24 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0193686; 0.0002315] | Pa×s | [192.25; 433.58] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.18977e+01 | |||
| Coefficient B | 1.52908e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 192.25 | |||
| Temperature range, max. | 433.58 | |||
| η | 0.0193686 | Pa×s | 192.25 | Calculated Property |
| η | 0.0073163 | Pa×s | 219.06 | Calculated Property |
| η | 0.0034174 | Pa×s | 245.88 | Calculated Property |
| η | 0.0018541 | Pa×s | 272.69 | Calculated Property |
| η | 0.0011223 | Pa×s | 299.51 | Calculated Property |
| η | 0.0007378 | Pa×s | 326.32 | Calculated Property |
| η | 0.0005169 | Pa×s | 353.14 | Calculated Property |
| η | 0.0003808 | Pa×s | 379.95 | Calculated Property |
| η | 0.0002921 | Pa×s | 406.76 | Calculated Property |
| η | 0.0002315 | Pa×s | 433.58 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, 2-methyl-, 1-methylpropyl ester.
Sources
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